MMsINC Database Search


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MMsINC code: MMs01074851

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1O)\C=N/NC(=O)c1ccccc1

InChI:

InChI=1/C15H14N2O3/c1-20-14-9-11(7-8-13(14)18)10-16-17-15(19)12-5-3-2-4-6-12/h2-10,18H,1H3,(H,17,19)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.994 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.22658	SlogP: 2.1647	Reactive groups: 0

Topological Properties
Globularity: 0.0372683	Sterimol/B1: 2.39542	Sterimol/B2: 4.04588	Sterimol/B3: 4.5364
Sterimol/B4: 4.84801	Sterimol/L: 16.0971

Surface and Volume Properties
Accessible surface: 496.598	Positive charged surface: 312.885	Negative charged surface: 183.713	Volume: 257.25
Hydrophobic surface: 357.843	Hydrophilic surface: 138.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.